3-cis-hydroxy-b,e-caroten-3'-one (C40H54O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C\C=C(\C)/C=C/C=C(\C)/C=C/C2C(=CC=CC2(C)C)C)/C)/C

InChI

InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-27,36-37,41H,28-29H2,1-10H3/b12-11-,18-13+,19-14+,25-23+,26-24+,30-16-,31-17+,32-20+,33-21+

InChIKey

HBHHQQIZEXNSHZ-KYFZIPCGSA-N

Compound name

3,5,5-trimethyl-4-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	551.424776	236.7
[M+Na]+	573.406718	237.6
[M-H]-	549.410224	238.7
[M+NH4]+	568.451323	245.5
[M+K]+	589.380658	226.3
[M+H-H2O]+	533.414760	230.3
[M+HCOO]-	595.415701	244.7
[M+CH3COO]-	609.431351	255.3
[M+Na-2H]-	571.392166	223.7
[M]+	550.41695142	233.6
[M]-	550.41804858	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.424776

236.7

[M+Na]+

573.406718

237.6

[M-H]-

549.410224

238.7

[M+NH4]+

568.451323

245.5

[M+K]+

589.380658

226.3

[M+H-H2O]+

533.414760

230.3

[M+HCOO]-

595.415701

244.7

[M+CH3COO]-

609.431351

255.3

[M+Na-2H]-

571.392166

223.7

[M]+

550.41695142

233.6

[M]-

550.41804858

233.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-cis-hydroxy-b,e-caroten-3'-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe